1-(1-adamantylmethyl)-3-methylthiourea

C13H22N2S — CID 2835854

IUPAC1-(1-adamantylmethyl)-3-methylthiourea
SMILESCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2S/c1-14-12(16)15-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3,(H2,14,15,16)
InChIKeyIZPMESBFRBNUED-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.30
Rot. Bonds2

About 1-(1-adamantylmethyl)-3-methylthiourea

1-(1-adamantylmethyl)-3-methylthiourea (PubChem CID 2835854) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-methylthiourea
PubChem CID2835854
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-(1-adamantylmethyl)-3-methylthiourea
SMILESCNC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2S/c1-14-12(16)15-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3,(H2,14,15,16)
InChIKeyIZPMESBFRBNUED-UHFFFAOYSA-N
XLogP2.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-methylthiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-methylthiourea (CID 2835854) is 1-(1-adamantylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-methylthiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-methylthiourea is CNC(=S)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-methylthiourea?
The InChIKey is IZPMESBFRBNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-14-12(16)15-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1-adamantylmethyl)-3-methylthiourea?
1-(1-adamantylmethyl)-3-methylthiourea has a molecular weight of 238.40 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-methylthiourea is sourced from PubChem (CID 2835854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).